1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile

C13H15N3O — CID 83644029

IUPAC1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
SMILESCCCCN1C(=O)CNc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3O/c1-2-3-6-16-12-5-4-10(8-14)7-11(12)15-9-13(16)17/h4-5,7,15H,2-3,6,9H2,1H3
InChIKeyNWCMEVHIWMXFMP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.12
Rot. Bonds3

About 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile

1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile (PubChem CID 83644029) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
PubChem CID83644029
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
SMILESCCCCN1C(=O)CNc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3O/c1-2-3-6-16-12-5-4-10(8-14)7-11(12)15-9-13(16)17/h4-5,7,15H,2-3,6,9H2,1H3
InChIKeyNWCMEVHIWMXFMP-UHFFFAOYSA-N
XLogP2.12
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile (CID 83644029) is 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile is CCCCN1C(=O)CNc2cc(C#N)ccc21.
What is the InChIKey of 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile?
The InChIKey is NWCMEVHIWMXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-3-6-16-12-5-4-10(8-14)7-11(12)15-9-13(16)17/h4-5,7,15H,2-3,6,9H2,1H3.
What are the key properties of 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile?
1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 83644029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).